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Hf4In2H

Alexandria ALEX

Alex-ID: agm007284460 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf4In2H
Alex-ID
agm007284460
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
131.63
ų
Cell a
7.2474
Å
Cell b
7.2474
Å
Cell c
4.2206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4In2H
Hf
4.00 · 57.1%
In
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.1995
eV/atom
Corrected total energy
-49.9891
eV
Raw total energy
-49.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Hf4H7 HfInH Hf2In

Computed at

2024-07-09 22:42:10.784363

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007284460).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007284460
data_agm007284460
_cell_length_a     7.24742
_cell_length_b     7.24742
_cell_length_c     4.22060
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.57460
_cell_volume       131.63261
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.83118 0.16882 0.00000 1.00000
  Hf4 Hf 0.16882 0.83118 0.00000 1.00000
  In1 In 0.66057 0.33943 0.50000 1.00000
  In2 In 0.33943 0.66057 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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